1-bromo-2-methyl-4-nitrobenzene

• ChemBase ID: 6985
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(ccc(c(c1)C)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C)Br
• InChI: InChI=1S/C7H6BrNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3
• InChIKey: HIMGPQVBNICCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-methyl-4-nitrobenzene
• IUPAC Traditional name: 1-bromo-2-methyl-4-nitrobenzene
• Synonyms: 2-Bromo-5-nitrotoluene; 4-Bromo-3-methylnitrobenzene; 2-Bromo-5-nitrotoluene; 2-溴-5-硝基甲苯

Database IDs

• CAS Number: 7149-70-4
• EC Number: 230-481-4
• MDL Number: MFCD00007281
• Beilstein Number: 1940342
• PubChem SID: 24854850; 160970292
• PubChem CID: 251672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.195404
• LogD (pH = 7.4): 3.195404
• Log P: 3.195404
• Molar Refractivity: 45.0425 cm^3
• Polarizability: 16.914164 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-79°C; 76-79°C; 78-80 °C(lit.); 78-80°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H315-H319-H335; H302
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 98%
• Linear Formula: CH3C6H3(NO2)Br

DETAILS

Sigma Aldrich - 247103

Packaging
5, 25 g in glass bottle